4-[3-carboxy-3-(1H-imidazol-5-ylmethylamino)-2-thiophen-2-yl-heptyl]benzoic acid

Systemtic Name: 4-[3-carboxy-3-(1H-imidazol-5-ylmethylamino)-2-thiophen-2-yl-heptyl]benzoic acid Openeye Name: 4-[3-carboxy-3-(1H-imidazol-5-ylmethylamino)-2-(2-thienyl)heptyl]benzoic acid CAS Name: 4-[3-carboxy-3-(1H-imidazol-5-ylmethylamino)-2-thiophen-2-ylheptyl]benzoic acid IUPAC Name: 4-[3-carboxy-3-(1H-imidazol-5-ylmethylamino)-2-thiophen-2-ylheptyl]benzoic acid Traditional Name: 4-[3-carboxy-3-(1H-imidazol-5-ylmethylamino)-2-(2-thienyl)heptyl]benzoic acid Formula: C23H27N3O4S MolecularWeight: 441.54318

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(CC1=CC=C(C=C1)C(=O)O)C2=CC=CS2)(C(=O)O)NCC3=CN=CN3

Isomeric SMILES

CCCCC(C(CC1=CC=C(C=C1)C(=O)O)C2=CC=CS2)(C(=O)O)NCC3=CN=CN3

InChI

InChI=1S/C23H27N3O4S/c1-2-3-10-23(22(29)30,26-14-18-13-24-15-25-18)19(20-5-4-11-31-20)12-16-6-8-17(9-7-16)21(27)28/h4-9,11,13,15,19,26H,2-3,10,12,14H2,1H3,(H,24,25)(H,27,28)(H,29,30)